Biochar Spectral Database: $^{13}$ C NMR, $^{1}$ H NMR, IR, Raman, and XPS

Table of Contents

• Structure of Individual Molecules
• Theoretical Spectra of Individual Molecules
  • $^{13}$ C NMR
  • $^{1}$ H NMR
  • Raman Spectroscopy
  • Infrared Spectroscopy
  • X-ray Photoelectron Spectroscopy C 1s
  • X-ray Photoelectron Spectroscopy O 1s
• Experimental vs. Theoretical Spectra
  • $^{13}$ C NMR
  • $^{1}$ H NMR
  • 2D HSQC NMR
  • 2D HMBC NMR
  • Raman Spectroscopy
  • Infrared Spectroscopy
  • XPS-C 1s
  • XPS-O 1s
  • Total XPS C 1s
  • Total XPS O 1s
  • Total XPS N 1s

Back to Table of Contents

Structure of Individual Molecules

Structure 1

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 2

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Struture 3

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 4

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 5

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 6

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 7

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 8

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 9

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 10

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 11

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 12

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 13

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 14

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 15

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 16

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 17

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 18

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 19

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 20

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 21

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 22

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 23

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 24

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 25

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 26

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 27

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 28

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 29

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 30

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 31

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Structure 32

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Theoretical Spectra of Individual Molecules

$^{1}$$^{3}$ C NMR

$^{1}$ H NMR

Raman Spectroscopy

Infrared Spectroscopy

X-ray Photoelectron Spectroscopy C 1s

X-ray Photoelectron Spectroscopy O 1s

Experimental vs. Theoretical Spectra

$^{13}$ C NMR

Contribution of individual molecules

Agreement: 95%

Theoretical $^{1}$ H NMR

Theoretical 2D HSQC NMR

Theoretical 2D HMBC NMR

Raman

Contribution of individual molecules

Agreement: 77%

IR

Contribution of individual molecules

Agreement DFT: 75%

Agreement MD-ReaxFF: 39%

Agreement MD-OPLS: 56%

XPS

C1s

Contribution of individual molecules

Total XPS C 1s

Agreement: 95%

O1s

Contribution of individual molecules

Total XPS O 1s

Agreement: 82%

Total XPS N 1s

Agreement: 92%